Detailed information for compound 1320110

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.684 | Formula: C12H16Cl3NO3S
  • H donors: 1 H acceptors: 2 LogP: 3.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@](c1ccccc1)(NS(=O)(=O)OCC(Cl)(Cl)Cl)C
  • InChi: 1S/C12H16Cl3NO3S/c1-3-11(2,10-7-5-4-6-8-10)16-20(17,18)19-9-12(13,14)15/h4-8,16H,3,9H2,1-2H3/t11-/m1/s1
  • InChiKey: QBLQEHPETAHYER-LLVKDONJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.4066 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3682 0.3682
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0344 0.0847
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0344 0.0344
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0344 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.2095 0.2095
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2095 0.5153
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0344 0.0847
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3682 0.3682
Echinococcus multilocularis potassium voltage gated channel protein 0.0083 0.4066 1
Toxoplasma gondii exonuclease III APE 0.0021 0.0344 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0079 0.385 0.9469
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0344 0.0344
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3682 0.9055
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3682 0.3682
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0083 0.4066 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0344 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.2095 0.5153
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0344 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2095 0.5153
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0344 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0344 0.5
Schistosoma mansoni ap endonuclease 0.0021 0.0344 0.0847
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.2095 0.2095
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3682 0.9055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2095 0.5153
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3682 0.9055
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3682 0.3682
Echinococcus granulosus tar DNA binding protein 0.0076 0.3682 0.9055
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0344 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0344 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0344 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0344 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3682 0.9055
Brugia malayi TAR-binding protein 0.0076 0.3682 0.3682
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.4066 1
Echinococcus granulosus potassium voltage gated channel protein 0.0083 0.4066 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.2095 0.5153
Schistosoma mansoni ap endonuclease 0.0021 0.0344 0.0847
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0083 0.4066 0.4066
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0344 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.2095 0.5153
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.2095 0.5153
Brugia malayi RNA binding protein 0.0076 0.3682 0.3682
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3682 0.9055
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3682 0.9055
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0344 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0344 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.4066 0.4066
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0344 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0344 0.5
Onchocerca volvulus 0.0182 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.2944 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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